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Cyclohexane,(1,1-dimethylethyl)-

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Name

Cyclohexane,(1,1-dimethylethyl)-

EINECS 221-652-4
CAS No. 3178-22-1 Density 0.812 g/cm3
PSA 0.00000 LogP 3.61280
Solubility Insoluble in water Melting Point -41 °C
Formula C10H20 Boiling Point 168.3 °C at 760 mmHg
Molecular Weight 140.269 Flash Point 42.2 °C
Transport Information UN 3295 3/PG 3 Appearance Clear colourless liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 3178-22-1 (TERT-BUTYLCYCLOHEXANE) Hazard Symbols R10:Flammable.;
Synonyms

Cyclohexane,tert-butyl- (6CI,7CI,8CI);(1,1-Dimethylethyl)cyclohexane;NSC 73719;1-tert-Butylcyclohexane;Cyclohexane, tert-butyl-;t-Butylcyclohexane;tert-Butylcyclohexane;

Article Data 64

Cyclohexane,(1,1-dimethylethyl)- Specification

The Cyclohexane,(1,1-dimethylethyl)- with CAS registry number of 3178-22-1 is also known as (1,1-Dimethylethyl)cyclohexane. The IUPAC name is tert-Butylcyclohexane. Its EINECS registry number is 221-652-4. In addition, the formula is C10H20 and the molecular weight is 140.27. This chemical is a clear colourless liquid and should be sealed in cool, dry place away from oxides. What's more, it is flammable and should be kept away from sources of ignition.

Physical properties about Cyclohexane,(1,1-dimethylethyl)- are: (1)ACD/LogP: 5.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.11; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 4472.68; (6)ACD/BCF (pH 7.4): 4472.68; (7)ACD/KOC (pH 5.5): 14278.06; (8)ACD/KOC (pH 7.4): 14278.06; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.443; (11)Molar Refractivity: 45.86 cm3; (12)Molar Volume: 172.7 cm3; (13)Surface Tension: 27.4 dyne/cm; (14)Density: 0.812 g/cm3; (15)Flash Point: 42.2 °C; (16)Enthalpy of Vaporization: 38.82 kJ/mol; (17)Boiling Point: 168.3 °C at 760 mmHg; (18)Vapour Pressure: 2.15 mmHg at 25 °C.

Preparation of Cyclohexane,(1,1-dimethylethyl)-: it is prepared by reaction of 4-tert-butyl-cyclohexene. The reaction needs reagent H2 and solvent acetic acid over platinum oxide catalyst for 12 hours. The yield is about 67%.

Cyclohexane,(1,1-dimethylethyl)- is prepared by reaction of 4-tert-butyl-cyclohexene.

Uses of Cyclohexane,(1,1-dimethylethyl)-: it is used to produce 1-t-butyl-1-fluorocyclohexane. The reaction occurs with reagent F2 and solvents CCl3F, CHCl3 at the temperature of -75 °C. The yield is about 70%.

Cyclohexane,(1,1-dimethylethyl)- is used to produce 1-t-butyl-1-fluorocyclohexane.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)(C)C1CCCCC1
2. InChI: InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
3. InChIKey: XTVMZZBLCLWBPM-UHFFFAOYSA-N

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